Title: Dependence of the Electronic Structure of β-Si6 - zAlzOzN8 - z on the (Al,O) Concentration z and on the Temperature
Authors: Khan, Saleem Ayaz
Šipr, Ondřej
Vackář, Jiří
Minár, Jan
Citation: KHAN, SA. ŠIPR, O. VACKÁŘ, J. MINÁR, J. Dependence of the Electronic Structure of β-Si6 - zAlzOzN8 - z on the (Al,O) Concentration z and on the Temperature. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2022, roč. 648, č. 21, s. nestránkováno. ISSN: 0044-2313
Issue Date: 2022
Publisher: Wiley
Document type: článek
URI: 2-s2.0-85142016618
ISSN: 0044-2313
Keywords in different language: beta-sialon ceramics;phase;luminiscence
Abstract in different language: beta-Si6-zAlzOzN8-z is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes (LEDs). In this work, the electronic structure of a series of semiordered and disordered beta-Si6-zAlzOzN8-z systems is investigated by means of ab initio calculations, using the FLAPW and Green function KKR methods. Finite temperature effects are included by averaging over thermodynamic configurations within the alloy analogy model. We found that the dependence of the electronic structure on the (Al,O) concentration z is similar for semiordered and disordered structures. The electronic band gap decreases with increasing z by about 1.5 eV when going from z=0 to z=2. States at the top of the valence band are mostly associated with N atoms whereas the states at the bottom of the conduction band are mostly derived from O atoms. Increasing the temperature leads to a shift of the bottom of the conduction band to lower energies. The amount of this shift increases with increasing z.
Rights: Plný text je přístupný v rámci univerzity přihlášeným uživatelům.
© Wiley
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